(E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one

C36H30O — CID 5376836

IUPAC(E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one
SMILESO=C(/C=C(\CCc1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30O/c37-35(28-31(30-18-8-2-9-19-30)27-26-29-16-6-1-7-17-29)36(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,28H,26-27H2/b31-28+
InChIKeyLXEHTKRXTIETTO-CCFHIKDMSA-N
MW478.64 g/mol
LogP8.31
Rot. Bonds9

About (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one

(E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one (PubChem CID 5376836) has the molecular formula C36H30O and a molecular weight of 478.64 g/mol. Its IUPAC name is (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one
PubChem CID5376836
Molecular FormulaC36H30O
Molecular Weight478.64 g/mol
Exact Mass478.23
IUPAC Name(E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one
SMILESO=C(/C=C(\CCc1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30O/c37-35(28-31(30-18-8-2-9-19-30)27-26-29-16-6-1-7-17-29)36(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,28H,26-27H2/b31-28+
InChIKeyLXEHTKRXTIETTO-CCFHIKDMSA-N
XLogP8.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-3,5-diphenylpent-2-enoate
CID 118672322
1,1,1,4-tetraphenylbutan-2-one
CID 140502086
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
benzoyl iodide;3-phenylpropanoic acid
CID 143765725
(Z)-4-methoxy-1,1,1,5,5,5-hexakis-phenylpent-3-en-2-one
CID 59782170
[(E)-2,4-diphenylbut-1-enoxy]methylbenzene
CID 134937265
lanthanum;3-phenylpropanoic acid
CID 174887955
2-[[(Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoyl]amino]acetic acid
CID 166021153
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
1,6-diphenylhexane-1,4-dione
CID 70896086
5-hydroxy-1,5-diphenylhexan-3-one
CID 46888754

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one?
The IUPAC name of (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one (CID 5376836) is (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one.
What is the SMILES notation for (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one?
The canonical SMILES for (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one is O=C(/C=C(\CCc1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one?
The InChIKey is LXEHTKRXTIETTO-CCFHIKDMSA-N. The full InChI is InChI=1S/C36H30O/c37-35(28-31(30-18-8-2-9-19-30)27-26-29-16-6-1-7-17-29)36(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,28H,26-27H2/b31-28+.
What are the key properties of (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one?
(E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one has a molecular weight of 478.64 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,4,6-pentakis-phenylhex-3-en-2-one is sourced from PubChem (CID 5376836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).